CID 3063338

Brn 4269435

Structural Information

Molecular Formula
C17H16F2N2O3
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2OC(F)F)C#N
InChI
InChI=1S/C17H16F2N2O3/c1-9-12(8-20)15(14(10(2)21-9)16(22)23-3)11-6-4-5-7-13(11)24-17(18)19/h4-7,15,17,21H,1-3H3
InChIKey
COJNODJIRSNJMK-UHFFFAOYSA-N
Compound name
methyl 5-cyano-4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.11288 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.12016 172.5
[M+Na]+ 357.10210 182.2
[M-H]- 333.10560 173.2
[M+NH4]+ 352.14670 183.0
[M+K]+ 373.07604 177.3
[M+H-H2O]+ 317.11014 156.5
[M+HCOO]- 379.11108 185.3
[M+CH3COO]- 393.12673 219.6
[M+Na-2H]- 355.08755 170.6
[M]+ 334.11233 166.5
[M]- 334.11343 166.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.